3-[2-[ethyl(2-ethylbutyl)amino]phenyl]prop-2-enoic acid

C17H25NO2 — CID 76999947

IUPAC3-[2-[ethyl(2-ethylbutyl)amino]phenyl]prop-2-enoic acid
SMILESCCC(CC)CN(CC)c1ccccc1C=CC(=O)O
InChIInChI=1S/C17H25NO2/c1-4-14(5-2)13-18(6-3)16-10-8-7-9-15(16)11-12-17(19)20/h7-12,14H,4-6,13H2,1-3H3,(H,19,20)
InChIKeyMWEZBHLNKURMQB-UHFFFAOYSA-N
MW275.39 g/mol
LogP4.05
Rot. Bonds8

About 3-[2-[ethyl(2-ethylbutyl)amino]phenyl]prop-2-enoic acid

3-[2-[ethyl(2-ethylbutyl)amino]phenyl]prop-2-enoic acid (PubChem CID 76999947) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 3-[2-[ethyl(2-ethylbutyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[ethyl(2-ethylbutyl)amino]phenyl]prop-2-enoic acid
PubChem CID76999947
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name3-[2-[ethyl(2-ethylbutyl)amino]phenyl]prop-2-enoic acid
SMILESCCC(CC)CN(CC)c1ccccc1C=CC(=O)O
InChIInChI=1S/C17H25NO2/c1-4-14(5-2)13-18(6-3)16-10-8-7-9-15(16)11-12-17(19)20/h7-12,14H,4-6,13H2,1-3H3,(H,19,20)
InChIKeyMWEZBHLNKURMQB-UHFFFAOYSA-N
XLogP4.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-[2-cyanopropyl(ethyl)amino]phenyl]prop-2-enoic acid
CID 54988726
3-[2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]phenyl]prop-2-enoic acid
CID 76912664
3-[2-[methyl(2-methylbutan-2-yl)amino]phenyl]prop-2-enoic acid
CID 76996747
3-[2-[2-cyanoethyl(2-methylpropyl)amino]phenyl]prop-2-enoic acid
CID 76917421
(E)-3-[2-[cyclopropyl(methyl)amino]phenyl]prop-2-enoic acid
CID 43265191
(E)-3-[2-(diethylaminomethyl)phenyl]prop-2-enoic acid
CID 94233008
(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622
3-[2-[[bis(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76909271
3-[2-[(4-ethylcyclohexyl)-methylamino]phenyl]prop-2-enoic acid
CID 77000107
(E)-3-[2-[(2-amino-2-oxoethyl)-propan-2-ylamino]phenyl]prop-2-enoic acid
CID 54988857
(E)-3-(2-pentan-3-yloxyphenyl)prop-2-enoic acid
CID 69342004
2-chloro-6-[ethyl(2-ethylbutyl)amino]benzaldehyde
CID 63536486

Frequently Asked Questions

What is the IUPAC name of 3-[2-[ethyl(2-ethylbutyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[ethyl(2-ethylbutyl)amino]phenyl]prop-2-enoic acid (CID 76999947) is 3-[2-[ethyl(2-ethylbutyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[ethyl(2-ethylbutyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[ethyl(2-ethylbutyl)amino]phenyl]prop-2-enoic acid is CCC(CC)CN(CC)c1ccccc1C=CC(=O)O.
What is the InChIKey of 3-[2-[ethyl(2-ethylbutyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is MWEZBHLNKURMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-4-14(5-2)13-18(6-3)16-10-8-7-9-15(16)11-12-17(19)20/h7-12,14H,4-6,13H2,1-3H3,(H,19,20).
What are the key properties of 3-[2-[ethyl(2-ethylbutyl)amino]phenyl]prop-2-enoic acid?
3-[2-[ethyl(2-ethylbutyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 275.39 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[ethyl(2-ethylbutyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76999947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).